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PmeGpuGridParams Struct Reference

#include <gromacs/ewald/pme_gpu_types.h>


A GPU data structure for storing the PME data related to the grid sizes and cut-off. This only has to be updated at every DD step.

Public Attributes

float ewaldFactor
 Ewald solving factor = (M_PI / pme->ewaldcoeff_q)^2.
int realGridSize [DIM]
 Real-space grid data dimensions.
float realGridSizeFP [DIM]
 Real-space grid dimensions, only converted to floating point.
int realGridSizePadded [DIM]
 Real-space grid dimensions (padded). The padding as compared to realGridSize includes the (order - 1) overlap.
int complexGridSize [DIM]
 Fourier grid dimensions. This counts the complex numbers!
int complexGridSizePadded [DIM]
 Fourier grid dimensions (padded). This counts the complex numbers!
int localComplexGridSize [DIM]
 Local Fourier grid dimensions. This counts the complex numbers!
int localComplexGridSizePadded [DIM]
 Local Fourier grid dimensions (padded). This counts the complex numbers!
int splineValuesOffset [DIM]
 Offsets for X/Y/Z components of d_splineModuli.
int tablesOffsets [DIM]
 Offsets for X/Y/Z components of d_fractShiftsTable and d_gridlineIndicesTable.
int kOffsets [DIM]
 Offsets for the complex grid in pme_solve.
DeviceBuffer< float > d_realGrid [2]
 Real space PME grid.
DeviceBuffer< float > d_fftComplexGrid [2]
 Complex grid - used in FFT/solve. If inplace cu/clFFT is used, then it is the same handle as fftRealGrid.
DeviceBuffer< float > d_splineModuli [2]
 Grid spline values as in pme->bsp_mod (laid out sequentially (XXX....XYYY......YZZZ.....Z))
DeviceBuffer< float > d_fractShiftsTable
 Fractional shifts lookup table as in pme->fshx/fshy/fshz, laid out sequentially (XXX....XYYY......YZZZ.....Z)
DeviceBuffer< int > d_gridlineIndicesTable
 Gridline indices lookup table (modulo lookup table as in pme->nnx/nny/nnz, laid out sequentially (XXX....XYYY......YZZZ.....Z))

The documentation for this struct was generated from the following file: